TABLE OF CONTENTS
03-N2OPd
DESCRIPTION
This file contains the input data for the pw.x and neb.x calculations of N2O dissociation on Pd(110)-c(2x2)-2L, which are used by the 36a-neb-N2OPd, 36b-flo-N2OPd, and 36c-sbco-N2OPd examples, files: neb-N2OPd.pwtk - flo-N2OPd.pwtk - sbco-N2OPd.pwtk
EXAMPLE SOURCE FILE
SOURCE
# BEWARE: the used parameters & thresholds are of low quality for the sake of speed PATH { nstep_path = 400 opt_scheme = 'broyden' num_of_images = 7 use_freezing = .true. } CONTROL { calculation = "relax" nstep = 100 } SYSTEM { ibrav = 0 celldm(1) = 9.193 nat = 9 ntyp = 3 ! low cutoffs to speed-up ecutwfc = 20.0 ecutrho = 120.0 occupations = "smearing" smearing = "methfessel-paxton" degauss = 0.03 } ELECTRONS { conv_thr = 1.0e-9 mixing_beta = 0.3 } IONS { upscale = 1.0 } ATOMIC_SPECIES { N 1.0 N.pbe-rrkjus.UPF O 1.0 O.pbe-rrkjus.UPF Pd 1.0 Pd.pbe-nd-rrkjus.UPF } # N.B. math expressions can be used in cards but they should contain no spaces CELL_PARAMETERS { alat } { +sqrt(3)/3 sqrt(2)/sqrt(3) 0.0 -sqrt(3)/3 sqrt(2)/sqrt(3) 0.0 0.0000000 0.0000000000000 3.1 } K_POINTS { automatic } { 3 3 1 1 1 1 } # this is the first image (it will be used in pw.x and neb.x # calculations); we store it in a variable to easily reuse it set first_image { O 0.394939 0.394939 0.327987 N 0.240927 0.240927 0.329417 N 0.102798 0.102798 0.294638 Pd 0.500000 0.500000 0.174915 Pd 0.000000 0.000000 0.176367 Pd 0.000000 0.500000 0.084302 Pd 0.500000 0.000000 0.084302 Pd 0.500000 0.500000 0.000000 0 0 0 Pd 0.000000 0.000000 0.000000 0 0 0 } # for pw.x ATOMIC_POSITIONS crystal $first_image # for neb.x # # N.B: # # 1. in the neb.x input, there is the BEGIN_POSITIONS ... END_POSITIONS # supercard, but PWTK uses POSITIONS { ... } instead # # 2. double quotes are used instead of curly braces to utilize the value of $first_image POSITIONS " FIRST_IMAGE ATOMIC_POSITIONS crystal $first_image LAST_IMAGE ATOMIC_POSITIONS crystal O 0.521911 0.521911 0.293150 N 0.141236 0.141236 0.376158 N 0.092128 0.092128 0.306614 Pd 0.500000 0.500000 0.171888 Pd 0.000000 0.000000 0.175070 Pd 0.000000 0.500000 0.083893 Pd 0.500000 0.000000 0.083893 Pd 0.500000 0.500000 0.000000 Pd 0.000000 0.000000 0.000000 "